methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate

C12H13Br3O3 — CID 11704949

IUPACmethyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate
SMILESCCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C12H13Br3O3/c1-3-4-5-6-7(12(17)18-2)8(13)9(14)10(15)11(6)16/h16H,3-5H2,1-2H3
InChIKeyZWPFYZKVOOMJRC-UHFFFAOYSA-N
MW444.95 g/mol
LogP4.81
Rot. Bonds4

About methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate

methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate (PubChem CID 11704949) has the molecular formula C12H13Br3O3 and a molecular weight of 444.95 g/mol. Its IUPAC name is methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate
PubChem CID11704949
Molecular FormulaC12H13Br3O3
Molecular Weight444.95 g/mol
Exact Mass441.84
IUPAC Namemethyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate
SMILESCCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC
InChIInChI=1S/C12H13Br3O3/c1-3-4-5-6-7(12(17)18-2)8(13)9(14)10(15)11(6)16/h16H,3-5H2,1-2H3
InChIKeyZWPFYZKVOOMJRC-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate?
The IUPAC name of methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate (CID 11704949) is methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate.
What is the SMILES notation for methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate?
The canonical SMILES for methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate is CCCCc1c(O)c(Br)c(Br)c(Br)c1C(=O)OC.
What is the InChIKey of methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate?
The InChIKey is ZWPFYZKVOOMJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3O3/c1-3-4-5-6-7(12(17)18-2)8(13)9(14)10(15)11(6)16/h16H,3-5H2,1-2H3.
What are the key properties of methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate?
methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate has a molecular weight of 444.95 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-tribromo-6-butyl-5-hydroxybenzoate is sourced from PubChem (CID 11704949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).